Extended method for adiabatic mode reordering

Journal of Computational Chemistry

Volumn 24, Issue 3, 2003, Pages 386-395

  Tautermann, Christofer S ^a   Voegele, Andreas F ^a   Loerting, Thomas ^a   Kaps, Peter ^a   Liedl, Klaus R ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Perturbation theory; Reaction valley studies; Vibrational normal modes

Indexed keywords

ALGORITHMS; CHEMICAL REACTIONS; COMPUTATIONAL METHODS; EIGENVALUES AND EIGENFUNCTIONS; INTERPOLATION; MATRIX ALGEBRA; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES;

ADIABATIC MODE REORDERING;

QUANTUM THEORY;

EID: 0037330995     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10185     Document Type: Article

References (37)

1. Jensen, F. Introduction to Computational Chemistry; John Wiley & Sons: Chichester, England, 1999; Chapter 13.
2. Page, M.; McIver, J. W. J Chem Phys 1988, 88, 922.
3. Gonzales, C.; Schlegel, H. B. J Chem Phys 1989, 90, 2154.
4. Gonzalez, C.; Schlegel, H. B. J Phys Chem 1990, 94, 5523.
5. Gonzalez, C.; Schlegel, H. B. J Chem Phys 1991, 95, 5853.
6. Melissas, V. S.; Truhlar, D. G.; Garrett, B. C. J Chem Phys 1992, 96, 5758.
7. Miller, W. H.; Handy, N. C.; Adams, J. E. J Chem Phys 1980, 72, 99.
8. Tucker, S. C.; Truhlar, D. G. In New Theoretical Concepts for Understanding Organic Reactions; Bertran, J., Csizmadia, I. G., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1989; p 291.
9. Baboul, A. G.; Schlegel, H. B. J Chem Phys 1997, 107, 9413.
10. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Boca Raton, FL, 1985; p 65.
11. Konkoli, Z.; Kraka, E.; Cremer, D. J Phys Chem A 1997, 101, 1742.
12. Marcus, R. A.; Coltrin, E. J Chem Phys 1977, 67, 2609.
13. Skodje, R. T.; Truhlar, D. G.; Garret, B. C. J Phys Chem 1981, 85, 3019.
14. Skodje, R. T.; Truhlar, D. J Chem Phys 1982, 77, 5955.
15. Lu, D.-h.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput Phys Commun 1992, 71, 235.
16. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-h.; Truhlar, D. G.; Garrett, B. C. J Am Chem Soc 1993, 115, 2408.
17. Quapp, W.; Hirsch, M.; Imig, O.; Heidrich, D. J Comput Chem 1998, 19, 1087.
18. Konkoli, Z.; Cremer, D.; Kraka, E. J Comput Chem 1997, 18, 1282.
19. Primas, H.; Müller-Herold, U. Elementare Quantenchemie; Teubner Studienbücher: Stuttgart, 1980.
20. Truhlar, D. G.; Isaacson, A. D. J Chem Phys 1982, 77, 3516.
21. Sidis, V. In Advances in Chemical Physics, Vol. LXXXII; Baer, M., Ng, C.-Y., Eds.; John Wiley & Sons, Inc.: New York, 1992; p 73.
22. Golub, G. E.; van Loan, C. F. Matrix Computations, 3rd ed.; The Johns Hopkins University Press: Baltimore, MD, 1996.
23. MATLAB, 5.3.1.29215a ed.; High performance numeric computation and visualization software; The MathWorks, Inc.: Natick, MA, 1999.
24. Wilkinson, J. H. The Algebraic Eigenvalue Problem; Oxford University Press: Ely House, London, 1965.
25. Jackels, C. F.; Gu, Z.; Truhlar, D. G. J Chem Phys 1995, 102, 3188.
26. Loerting, T.; Tautermann, C.; Kroemer, R. T.; Kohl, I.; Hallbrucker, A.; Mayer, E.; Liedl, K. R. Angew Chem Int Ed 2000, 39, 891.
27. Corchado, J. C.; Coitiño, E. L.; Chang, Y.-Y.; Fast, P. L.; Truhlar, D. G. J Phys Chem A 1998, 102, 2424.
28. Kim, Y.; Corchado, J. C.; Villà, J.; Xing, J.; Truhlar, D. G. J Chem Phys 2000, 112, 2718.
29. Baldridge, K. K.; Gordon, M. S.; Steckler, R.; Truhlar, D. G. J Phys Chem 1989, 93, 5107.
30. Pu, J.; Truhlar, D. G. J Chem Phys 2002, 116, 1468.
31. Corchado, J. C.; Truhlar, D. G.; Espinosa-García, J. J Chem Phys 2000, 112, 9375.
32. Kurosaki, Y.; Takayanagi, T. Chem Phys Lett 1999, 199, 57.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
34. Chuang, Y.-Y.; Corchado, J. C.; Fast, P. L.; Villá, J.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Clayton, S.; Melissas, V. S.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE, version 8.5; University of Minnesota: Minneapolis, MN, 2000.
35. Corchado, J. C.; Coitiño, E. L.; Chuang, Y.-Y.; Truhlar, D. G. GAUSSRATE 8.5; University of Minnesota: Minneapolis, MN, 2000.
36. MAPLE, 7th ed.; Waterloo Maple Inc.: Waterloo ON2L6C2, Canada, 2001.
37. Klingenberg, W. Lineare Algebra und Geometrie, 2nd ed.; Springer-Verlag: Berlin, 1992.